First‐Principles Calculations on the Elastic, Electronic, and Phononic Properties of Sc₂Al₂C₃

Abstract

In the past decades, the research on layered materials has attracted much attention, not only because they have many peculiar and anisotropic physical properties but also because they are the precursors of many fascinating 2D materials. Herein, theoretical studies on the elastic, electronic, and phononic properties of the layered material Sc2Al2C3, which has been synthesized in a recent experiment, are systematically presented. The calculations find that Sc2Al2C3 is a brittle semiconductor with a small indirect bandgap of 0.5 eV and a high bulk modulus of 164 GPa. The phonon calculations indicate that there are six Raman‐active modes (three Eg and three A1g) and six infrared‐active modes (three Eu and three A2u) in Sc2Al2C3. This work can be helpful in future studies of this layered material and its possible 2D derivatives.